# AFLOW CIF FILE
# AFLOW.org Repositories
# ANRL - DUKE UNIVERSITY
# Part 1 (2017) doi: 10.1016/j.commatsci.2017.01.017
# Part 2 (2018) doi: 10.1016/j.commatsci.2018.10.043
# Part 3 (2021) doi: 10.1016/j.commatsci.2021.110450
# Part 4 (2024) doi: 10.1016/j.commatsci.2024.112988
# Chemical Composition:  Hg3I2S2

# The current version of this file is available at
# https://aflow.org/prototype-encyclopedia/A3B2C2_oI56_74_fhi_2ei_j-001

# Last updated on 2024/08/01

data_Hg24I16S16
_pd_phase_name Hg24I16S16
_cell_length_a  18.7030000000
_cell_length_b  9.7992000000
_cell_length_c  9.4622000000
_cell_angle_alpha  90.0000000000
_cell_angle_beta  90.0000000000
_cell_angle_gamma  90.0000000000
_symmetry_space_group_name_H-M  'Imma'
_symmetry_Int_Tables_Number  74
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  x,y,z
  2  -x,-y+1/2,z
  3  -x,y+1/2,-z
  4  x,-y,-z
  5  -x,-y,-z
  6  x,y+1/2,-z
  7  x,-y+1/2,z
  8  -x,y,z
  9  x+1/2,y+1/2,z+1/2
  10  -x+1/2,-y,z+1/2
  11  -x+1/2,y,-z+1/2
  12  x+1/2,-y+1/2,-z+1/2
  13  -x+1/2,-y+1/2,-z+1/2
  14  x+1/2,y,-z+1/2
  15  x+1/2,-y,z+1/2
  16  -x+1/2,y+1/2,z+1/2
loop_
 _atom_site_label
 _atom_site_occupancy
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_B_iso_or_equiv
 _atom_site_type_symbol
 _atom_site_symmetry_multiplicity
 _atom_site_Wyckoff_label
I4 1.0000000000 0.0000000000 0.2500000000 0.9858000000  Biso 1.0 I 4 e
I5 1.0000000000 -0.0000000000 0.2500000000 0.5086000000  Biso 1.0 I 4 e
Hg1 1.0000000000 0.8506300000 0.0000000000 -0.0000000000  Biso 1.0 Hg 8 f
Hg3 1.0000000000 -0.0000000000 0.9856800000 0.2524500000  Biso 1.0 Hg 8 h
Hg2 1.0000000000 0.8630200000 0.2500000000 0.2906000000  Biso 1.0 Hg 8 i
I6 1.0000000000 0.7518900000 0.2500000000 0.5195200000  Biso 1.0 I 8 i
S7 1.0000000000 0.8722000000 0.0073000000 0.2524000000  Biso 1.0 S 16 j
